Nanoassembly and Multiscale Computation of Multifunctional Optical-Magnetic Nanoprobes for Tumor-Targeted Theranostics

Gold nanorods, mesoporous silica, gadolinia, folic acid and PEG derivatives have been investigated as their own advantages in cancer theranostics. However, it remains a great challenge to assemble these components into a stable unity with the diverse and enhanced functionality for more potential applications. Herein, as inspired by the first-principle calculation, a highly stable and safe all-in-one nanoprobe is fabricated via a novel nanoassembly strategy. Multiscale calculations were performed to address atomistic bonding of a nanoprobe, heat necrosis of a tumor adjacent to vasculature, and thermal diffusion in a photothermal circumstance, respectively. The nanoprobe gains an 8-fold increase in MRI relaxivity as compared to the clinical Gd-DTPA, achieving a significant MRI signal in vivo. Conjugated with folate-PEG, the nanoprobe can be effectively absorbed by tumor cells, obtaining a vivid two-photon cells imaging. A specific multisite scheme for photothermal therapy of a solid tumor is proposed to imp...